tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate

C26H43NO4Si — CID 56653956

IUPACtert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate
SMILESC=CCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C=C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43NO4Si/c1-11-18-29-23(20-30-32(9,10)26(6,7)8)22(12-2)27(24(28)31-25(3,4)5)19-21-16-14-13-15-17-21/h11-17,22-23H,1-2,18-20H2,3-10H3/t22-,23+/m0/s1
InChIKeyTWVLNVVCHARBBY-XZOQPEGZSA-N
MW461.72 g/mol
LogP6.57
Rot. Bonds11

About tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate

tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate (PubChem CID 56653956) has the molecular formula C26H43NO4Si and a molecular weight of 461.72 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate
PubChem CID56653956
Molecular FormulaC26H43NO4Si
Molecular Weight461.72 g/mol
Exact Mass461.30
IUPAC Nametert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate
SMILESC=CCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C=C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43NO4Si/c1-11-18-29-23(20-30-32(9,10)26(6,7)8)22(12-2)27(24(28)31-25(3,4)5)19-21-16-14-13-15-17-21/h11-17,22-23H,1-2,18-20H2,3-10H3/t22-,23+/m0/s1
InChIKeyTWVLNVVCHARBBY-XZOQPEGZSA-N
XLogP6.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.72
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate
CID 15743156
tert-butyl N-benzyl-N-[(2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxetan-3-yl]carbamate
CID 10740880
tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylaziridine-1-carboxylate
CID 10761228
tert-butyl (3S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenyl-3,6-dihydrooxazine-2-carboxylate
CID 11603844
tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate
CID 134962336
tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate
CID 134962337
(4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one
CID 11050077
[(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate
CID 15271131
tert-butyl N-benzyl-N-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]carbamate
CID 11682975
tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylaziridine-1-carboxylate
CID 15305847
tert-butyl(2S,4S)-4-{[tert-butyl(dimethyl)silyl]oxy}-2-phenylpyrrolidine-1-carboxylate
CID 45037028
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylpyrrolidine-1-carboxylate
CID 58641212

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate (CID 56653956) is tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate is C=CCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C=C)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate?
The InChIKey is TWVLNVVCHARBBY-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H43NO4Si/c1-11-18-29-23(20-30-32(9,10)26(6,7)8)22(12-2)27(24(28)31-25(3,4)5)19-21-16-14-13-15-17-21/h11-17,22-23H,1-2,18-20H2,3-10H3/t22-,23+/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate?
tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate has a molecular weight of 461.72 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate is sourced from PubChem (CID 56653956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).